Materials Data on Al2ZnS4 by Materials Project

Abstract

ZnAl2S4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with eight AlS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four equivalent S2- atoms to form AlS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with four equivalent AlS4 tetrahedra. All Al–S bond lengths are 2.28 Å. In the second Al3+ site, Al3+ is bonded to four equivalent S2- atoms to form AlS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with four equivalent AlS4 tetrahedra. All Al–S bond lengths are 2.27 Å. S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Al3+ atoms.